Mol:BMMCPYUR0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 52 0 0 1 0 0 0 0 0999 V2000
17.0406 -2.7727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1746 -3.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1746 -4.2727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0406 -4.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9066 -4.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9066 -3.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3086 -2.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0406 -5.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0406 -1.7727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8496 -1.1849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5406 -0.2338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5406 -0.2338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9528 0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8496 -1.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1284 0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2316 -1.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9583 0.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.1567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.1567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 4.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.6567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5686 4.6512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5468 4.8591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0468 3.9931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0413 4.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8255 5.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9535 5.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3776 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6291 3.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6236 3.3931 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.7281 2.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5191 4.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6181 3.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2059 2.6887 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.3969 2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0149 3.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7937 1.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7882 1.9842 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.8927 0.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6837 2.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7827 2.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3705 1.2797 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.5615 0.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1795 1.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22 23 2 0 0 0 0
23 18 1 0 0 0 0
26 18 1 0 0 0 0
27 31 1 6 0 0 0
19 24 2 0 0 0 0
21 25 2 0 0 0 0
28 27 1 0 0 0 0
28 29 1 0 0 0 0
27 26 1 0 0 0 0
30 34 1 0 0 0 0
29 33 1 1 0 0 0
26 33 1 1 0 0 0
28 32 1 6 0 0 0
38 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
35 34 1 0 0 0 0
29 30 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
43 45 1 0 0 0 0
47 49 1 0 0 0 0
43 44 2 0 0 0 0
47 46 1 0 0 0 0
43 42 1 0 0 0 0
42 39 1 0 0 0 0
17 47 1 0 0 0 0
46 43 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
47 48 2 0 0 0 0
39 38 1 0 0 0 0
12 16 1 6 0 0 0
9 16 1 6 0 0 0
11 15 1 1 0 0 0
12 13 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
9 1 1 0 0 0 0
10 14 1 1 0 0 0
2 7 2 0 0 0 0
4 8 2 0 0 0 0
11 10 1 0 0 0 0
11 12 1 0 0 0 0
10 9 1 0 0 0 0
13 17 1 0 0 0 0
S SKP 7
ID BMMCPYUR0012
NAME [ [ [ [(2R,3S,4R,5R) -5- (2,4-Dioxopyrimidin-1-yl) -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] [(2R,3S,4R,5R) -5- (2,4-dioxopyrimidin-1-yl) -3,4-dihydroxyoxolan-2-yl] methyl hydrogen phosphate
CAS_RN 59985-21-6
FORMULA C18H26N4O23P4
EXACTMASS 789.9938
AVERAGEMASS 790.3072
SMILES O([C@@H]2COP(OP(OP(OP(OC[C@@H](O3)[C@H]([C@H]([C@@H]3N(C=4)C(=O)NC(=O)C4)O)O)(O)=O)(O)=O)(O)=O)(O)=O)[C@H]([C@@H]([C@@H]2O)O)N(C=1)C(=O)NC(=O)C1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06198
M END
